2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C20H15ClN4O2S — CID 78460823

IUPAC2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1ccncc1)C(=Cc1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H15ClN4O2S/c21-17-6-2-1-5-16(17)19(26)24-18(12-15-4-3-11-28-15)20(27)25-23-13-14-7-9-22-10-8-14/h1-13H,(H,24,26)(H,25,27)
InChIKeyBIYZAXOZCSKVAE-UHFFFAOYSA-N
MW410.89 g/mol
LogP3.72
Rot. Bonds6

About 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 78460823) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID78460823
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1ccncc1)C(=Cc1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H15ClN4O2S/c21-17-6-2-1-5-16(17)19(26)24-18(12-15-4-3-11-28-15)20(27)25-23-13-14-7-9-22-10-8-14/h1-13H,(H,24,26)(H,25,27)
InChIKeyBIYZAXOZCSKVAE-UHFFFAOYSA-N
XLogP3.72
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135822559
2-chloro-N-[(Z)-3-oxo-3-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 9499544
2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3921404
N-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 4102768
2-chloro-N-[(E)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135939453
2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 137231510
N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2881971
N-[3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816807
N-[(E)-3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 124865303
N-[3-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135614691
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 78460823) is 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NN=Cc1ccncc1)C(=Cc1cccs1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is BIYZAXOZCSKVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c21-17-6-2-1-5-16(17)19(26)24-18(12-15-4-3-11-28-15)20(27)25-23-13-14-7-9-22-10-8-14/h1-13H,(H,24,26)(H,25,27).
What are the key properties of 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 410.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 78460823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).